(2E)-2-[(2Z)-2-[[20-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;bis((2E)-2-[(2Z)-2-[[20-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile);ethane;fluoromethane

C360H368F6N12O12S18 — CID 161395942

IUPAC(2E)-2-[(2Z)-2-[[20-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;bis((2E)-2-[(2Z)-2-[[20-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile);ethane;fluoromethane
SMILESCC.CC.CF.CF.[C-]#[N+]/C(C#N)=C1C(=C\c2cc3c(s2)-c2sc4c(-c5ccc(OCC(CC)CCCC)s5)c5c6c(sc5c(-c5ccc(OCC(CC)CCCC)s5)c4c2C3(c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)-c2sc(/C=C3\C(=O)c4cc(F)c(F)cc4\C3=C(\C#N)[N+]#[C-])cc2C6(c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)\C(=O)c2cc(F)c(F)cc2\1.[C-]#[N+]/C(C#N)=C1C(=C\c2cc3c(s2)-c2sc4c(-c5ccc(OCC(CC)CCCC)s5)c5c6c(sc5c(-c5ccc(OCC(CC)CCCC)s5)c4c2C3(c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)-c2sc(/C=C3\C(=O)c4ccccc4\C3=C(\C#N)[N+]#[C-])cc2C6(c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)\C(=O)c2ccccc2\1.[C-]#[N+]/C(C#N)=C1C(=C\c2cc3c(s2)-c2sc4c(-c5ccc(OCC(CC)CCCC)s5)c5c6c(sc5c(-c5ccc(OCC(CC)CCCC)s5)c4c2C3(c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)-c2sc(/C=C3\C(=O)c4ccccc4\C3=C(\C#N)[N+]#[C-])cc2C6(c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)\C(=O)c2ccccc2\1
InChIInChI=1S/C118H114F4N4O4S6.2C118H118N4O4S6.2C2H6.2CH3F/c1-11-19-25-29-35-73-39-47-77(48-40-73)117(78-49-41-74(42-50-78)36-30-26-20-12-2)89-61-81(59-87-101(95(67-123)125-9)83-63-91(119)93(121)65-85(83)109(87)127)131-111(89)115-107(117)105-103(97-55-57-99(133-97)129-69-71(17-7)33-23-15-5)114-106(104(113(105)135-115)98-56-58-100(134-98)130-70-72(18-8)34-24-16-6)108-116(136-114)112-90(62-82(132-112)60-88-102(96(68-124)126-10)84-64-92(120)94(122)66-86(84)110(88)128)118(108,79-51-43-75(44-52-79)37-31-27-21-13-3)80-53-45-76(46-54-80)38-32-28-22-14-4;2*1-11-19-25-29-39-77-47-55-81(56-48-77)117(82-57-49-78(50-58-82)40-30-26-20-12-2)93-69-85(67-91-101(95(71-119)121-9)87-43-33-35-45-89(87)109(91)123)127-111(93)115-107(117)105-103(97-63-65-99(129-97)125-73-75(17-7)37-23-15-5)114-106(104(113(105)131-115)98-64-66-100(130-98)126-74-76(18-8)38-24-16-6)108-116(132-114)112-94(70-86(128-112)68-92-102(96(72-120)122-10)88-44-34-36-46-90(88)110(92)124)118(108,83-59-51-79(52-60-83)41-31-27-21-13-3)84-61-53-80(54-62-84)42-32-28-22-14-4;4*1-2/h39-66,71-72H,11-38,69-70H2,1-8H3;2*33-36,43-70,75-76H,11-32,37-42,73-74H2,1-8H3;2*1-2H3;2*1H3/b87-59-,88-60-,101-95-,102-96+;2*91-67-,92-68-,101-95-,102-96+;;;;
InChIKeyVTPDOGMHCFLGML-CMZYBEEDSA-N
MW5746.17 g/mol
LogP108.69
Rot. Bonds126

About (2E)-2-[(2Z)-2-[[20-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;bis((2E)-2-[(2Z)-2-[[20-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile);ethane;fluoromethane

(2E)-2-[(2Z)-2-[[20-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;bis((2E)-2-[(2Z)-2-[[20-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile);ethane;fluoromethane (PubChem CID 161395942) has the molecular formula C360H368F6N12O12S18 and a molecular weight of 5746.17 g/mol. Its IUPAC name is (2E)-2-[(2Z)-2-[[20-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;bis((2E)-2-[(2Z)-2-[[20-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile);ethane;fluoromethane.

Molecular Properties

Compound Name(2E)-2-[(2Z)-2-[[20-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;bis((2E)-2-[(2Z)-2-[[20-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile);ethane;fluoromethane
PubChem CID161395942
Molecular FormulaC360H368F6N12O12S18
Molecular Weight5746.17 g/mol
Exact Mass5740.34
IUPAC Name(2E)-2-[(2Z)-2-[[20-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;bis((2E)-2-[(2Z)-2-[[20-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile);ethane;fluoromethane
SMILESCC.CC.CF.CF.[C-]#[N+]/C(C#N)=C1C(=C\c2cc3c(s2)-c2sc4c(-c5ccc(OCC(CC)CCCC)s5)c5c6c(sc5c(-c5ccc(OCC(CC)CCCC)s5)c4c2C3(c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)-c2sc(/C=C3\C(=O)c4cc(F)c(F)cc4\C3=C(\C#N)[N+]#[C-])cc2C6(c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)\C(=O)c2cc(F)c(F)cc2\1.[C-]#[N+]/C(C#N)=C1C(=C\c2cc3c(s2)-c2sc4c(-c5ccc(OCC(CC)CCCC)s5)c5c6c(sc5c(-c5ccc(OCC(CC)CCCC)s5)c4c2C3(c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)-c2sc(/C=C3\C(=O)c4ccccc4\C3=C(\C#N)[N+]#[C-])cc2C6(c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)\C(=O)c2ccccc2\1.[C-]#[N+]/C(C#N)=C1C(=C\c2cc3c(s2)-c2sc4c(-c5ccc(OCC(CC)CCCC)s5)c5c6c(sc5c(-c5ccc(OCC(CC)CCCC)s5)c4c2C3(c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)-c2sc(/C=C3\C(=O)c4ccccc4\C3=C(\C#N)[N+]#[C-])cc2C6(c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)\C(=O)c2ccccc2\1
InChIInChI=1S/C118H114F4N4O4S6.2C118H118N4O4S6.2C2H6.2CH3F/c1-11-19-25-29-35-73-39-47-77(48-40-73)117(78-49-41-74(42-50-78)36-30-26-20-12-2)89-61-81(59-87-101(95(67-123)125-9)83-63-91(119)93(121)65-85(83)109(87)127)131-111(89)115-107(117)105-103(97-55-57-99(133-97)129-69-71(17-7)33-23-15-5)114-106(104(113(105)135-115)98-56-58-100(134-98)130-70-72(18-8)34-24-16-6)108-116(136-114)112-90(62-82(132-112)60-88-102(96(68-124)126-10)84-64-92(120)94(122)66-86(84)110(88)128)118(108,79-51-43-75(44-52-79)37-31-27-21-13-3)80-53-45-76(46-54-80)38-32-28-22-14-4;2*1-11-19-25-29-39-77-47-55-81(56-48-77)117(82-57-49-78(50-58-82)40-30-26-20-12-2)93-69-85(67-91-101(95(71-119)121-9)87-43-33-35-45-89(87)109(91)123)127-111(93)115-107(117)105-103(97-63-65-99(129-97)125-73-75(17-7)37-23-15-5)114-106(104(113(105)131-115)98-64-66-100(130-98)126-74-76(18-8)38-24-16-6)108-116(132-114)112-94(70-86(128-112)68-92-102(96(72-120)122-10)88-44-34-36-46-90(88)110(92)124)118(108,83-59-51-79(52-60-83)41-31-27-21-13-3)84-61-53-80(54-62-84)42-32-28-22-14-4;4*1-2/h39-66,71-72H,11-38,69-70H2,1-8H3;2*33-36,43-70,75-76H,11-32,37-42,73-74H2,1-8H3;2*1-2H3;2*1H3/b87-59-,88-60-,101-95-,102-96+;2*91-67-,92-68-,101-95-,102-96+;;;;
InChIKeyVTPDOGMHCFLGML-CMZYBEEDSA-N
XLogP108.69
TPSA326.70 Ų
H-Bond Donors
H-Bond Acceptors36
Rotatable Bonds126
Heavy Atoms408
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005746.17
LogP ≤ 5108.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1036

Analyze (2E)-2-[(2Z)-2-[[20-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;bis((2E)-2-[(2Z)-2-[[20-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile);ethane;fluoromethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2Z)-2-[[20-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;bis((2E)-2-[(2Z)-2-[[20-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile);ethane;fluoromethane?
The IUPAC name of (2E)-2-[(2Z)-2-[[20-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;bis((2E)-2-[(2Z)-2-[[20-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile);ethane;fluoromethane (CID 161395942) is (2E)-2-[(2Z)-2-[[20-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;bis((2E)-2-[(2Z)-2-[[20-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile);ethane;fluoromethane.
What is the SMILES notation for (2E)-2-[(2Z)-2-[[20-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;bis((2E)-2-[(2Z)-2-[[20-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile);ethane;fluoromethane?
The canonical SMILES for (2E)-2-[(2Z)-2-[[20-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;bis((2E)-2-[(2Z)-2-[[20-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile);ethane;fluoromethane is CC.CC.CF.CF.[C-]#[N+]/C(C#N)=C1C(=C\c2cc3c(s2)-c2sc4c(-c5ccc(OCC(CC)CCCC)s5)c5c6c(sc5c(-c5ccc(OCC(CC)CCCC)s5)c4c2C3(c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)-c2sc(/C=C3\C(=O)c4cc(F)c(F)cc4\C3=C(\C#N)[N+]#[C-])cc2C6(c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)\C(=O)c2cc(F)c(F)cc2\1.[C-]#[N+]/C(C#N)=C1C(=C\c2cc3c(s2)-c2sc4c(-c5ccc(OCC(CC)CCCC)s5)c5c6c(sc5c(-c5ccc(OCC(CC)CCCC)s5)c4c2C3(c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)-c2sc(/C=C3\C(=O)c4ccccc4\C3=C(\C#N)[N+]#[C-])cc2C6(c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)\C(=O)c2ccccc2\1.[C-]#[N+]/C(C#N)=C1C(=C\c2cc3c(s2)-c2sc4c(-c5ccc(OCC(CC)CCCC)s5)c5c6c(sc5c(-c5ccc(OCC(CC)CCCC)s5)c4c2C3(c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)-c2sc(/C=C3\C(=O)c4ccccc4\C3=C(\C#N)[N+]#[C-])cc2C6(c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)\C(=O)c2ccccc2\1.
What is the InChIKey of (2E)-2-[(2Z)-2-[[20-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;bis((2E)-2-[(2Z)-2-[[20-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile);ethane;fluoromethane?
The InChIKey is VTPDOGMHCFLGML-CMZYBEEDSA-N. The full InChI is InChI=1S/C118H114F4N4O4S6.2C118H118N4O4S6.2C2H6.2CH3F/c1-11-19-25-29-35-73-39-47-77(48-40-73)117(78-49-41-74(42-50-78)36-30-26-20-12-2)89-61-81(59-87-101(95(67-123)125-9)83-63-91(119)93(121)65-85(83)109(87)127)131-111(89)115-107(117)105-103(97-55-57-99(133-97)129-69-71(17-7)33-23-15-5)114-106(104(113(105)135-115)98-56-58-100(134-98)130-70-72(18-8)34-24-16-6)108-116(136-114)112-90(62-82(132-112)60-88-102(96(68-124)126-10)84-64-92(120)94(122)66-86(84)110(88)128)118(108,79-51-43-75(44-52-79)37-31-27-21-13-3)80-53-45-76(46-54-80)38-32-28-22-14-4;2*1-11-19-25-29-39-77-47-55-81(56-48-77)117(82-57-49-78(50-58-82)40-30-26-20-12-2)93-69-85(67-91-101(95(71-119)121-9)87-43-33-35-45-89(87)109(91)123)127-111(93)115-107(117)105-103(97-63-65-99(129-97)125-73-75(17-7)37-23-15-5)114-106(104(113(105)131-115)98-64-66-100(130-98)126-74-76(18-8)38-24-16-6)108-116(132-114)112-94(70-86(128-112)68-92-102(96(72-120)122-10)88-44-34-36-46-90(88)110(92)124)118(108,83-59-51-79(52-60-83)41-31-27-21-13-3)84-61-53-80(54-62-84)42-32-28-22-14-4;4*1-2/h39-66,71-72H,11-38,69-70H2,1-8H3;2*33-36,43-70,75-76H,11-32,37-42,73-74H2,1-8H3;2*1-2H3;2*1H3/b87-59-,88-60-,101-95-,102-96+;2*91-67-,92-68-,101-95-,102-96+;;;;.
What are the key properties of (2E)-2-[(2Z)-2-[[20-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;bis((2E)-2-[(2Z)-2-[[20-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile);ethane;fluoromethane?
(2E)-2-[(2Z)-2-[[20-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;bis((2E)-2-[(2Z)-2-[[20-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile);ethane;fluoromethane has a molecular weight of 5746.17 g/mol, XLogP of 108.69, 126 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2Z)-2-[[20-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;bis((2E)-2-[(2Z)-2-[[20-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile);ethane;fluoromethane is sourced from PubChem (CID 161395942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).